4-[2-[2-[2-[[7-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-4,4-dimethyl-7-oxoheptanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid;4-[2-[2-[2-[[6-[3-[6-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-3,3-dimethyl-6-oxohexanoyl]-5-methylphenyl]-4,4-dimethyl-6-oxohexanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid

C112H180N20O34S4 — CID 162197520

About 4-[2-[2-[2-[[7-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-4,4-dimethyl-7-oxoheptanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid;4-[2-[2-[2-[[6-[3-[6-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-3,3-dimethyl-6-oxohexanoyl]-5-methylphenyl]-4,4-dimethyl-6-oxohexanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid

4-[2-[2-[2-[[7-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-4,4-dimethyl-7-oxoheptanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid;4-[2-[2-[2-[[6-[3-[6-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-3,3-dimethyl-6-oxohexanoyl]-5-methylphenyl]-4,4-dimethyl-6-oxohexanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid (PubChem CID 162197520) has the molecular formula C112H180N20O34S4 and a molecular weight of 2479.05 g/mol. Its IUPAC name is 4-[2-[2-[2-[[7-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-4,4-dimethyl-7-oxoheptanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid;4-[2-[2-[2-[[6-[3-[6-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-3,3-dimethyl-6-oxohexanoyl]-5-methylphenyl]-4,4-dimethyl-6-oxohexanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[[7-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-4,4-dimethyl-7-oxoheptanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid;4-[2-[2-[2-[[6-[3-[6-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-3,3-dimethyl-6-oxohexanoyl]-5-methylphenyl]-4,4-dimethyl-6-oxohexanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid
• PubChem CID: 162197520
• Molecular Formula: C112H180N20O34S4
• Molecular Weight: 2479.05 g/mol
• Exact Mass: 2477.19
• IUPAC Name: 4-[2-[2-[2-[[7-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-4,4-dimethyl-7-oxoheptanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid;4-[2-[2-[2-[[6-[3-[6-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-3,3-dimethyl-6-oxohexanoyl]-5-methylphenyl]-4,4-dimethyl-6-oxohexanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid
• SMILES: CC(C)(CCC(=O)NCCOCCOCCNC(=O)CC(NC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)O)CCC(=O)NCCOCCOCCNC(=O)CC(NC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)O.Cc1cc(C(=O)CC(C)(C)CCC(=O)NCCOCCOCCNC(=O)CC(NC(=O)CCCCC2SCC3NC(=O)NC32)C(=O)O)cc(C(=O)CC(C)(C)CCC(=O)NCCOCCOCCNC(=O)CC(NC(=O)CCCCC2SCC3NC(=O)NC32)C(=O)O)c1
• InChI: InChI=1S/C63H98N10O18S2.C49H82N10O16S2/c1-39-30-40(46(74)35-62(2,3)16-14-50(76)64-18-22-88-26-28-90-24-20-66-54(80)33-42(58(82)83)68-52(78)12-8-6-10-48-56-44(37-92-48)70-60(86)72-56)32-41(31-39)47(75)36-63(4,5)17-15-51(77)65-19-23-89-27-29-91-25-21-67-55(81)34-43(59(84)85)69-53(79)13-9-7-11-49-57-45(38-93-49)71-61(87)73-57;1-49(2,13-11-37(60)50-15-19-72-23-25-74-21-17-52-41(64)27-31(45(66)67)54-39(62)9-5-3-7-35-43-33(29-76-35)56-47(70)58-43)14-12-38(61)51-16-20-73-24-26-75-22-18-53-42(65)28-32(46(68)69)55-40(63)10-6-4-8-36-44-34(30-77-36)57-48(71)59-44/h30-32,42-45,48-49,56-57H,6-29,33-38H2,1-5H3,(H,64,76)(H,65,77)(H,66,80)(H,67,81)(H,68,78)(H,69,79)(H,82,83)(H,84,85)(H2,70,72,86)(H2,71,73,87);31-36,43-44H,3-30H2,1-2H3,(H,50,60)(H,51,61)(H,52,64)(H,53,65)(H,54,62)(H,55,63)(H,66,67)(H,68,69)(H2,56,58,70)(H2,57,59,71)
• InChIKey: ZRDLGBNIAXLSNL-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 770.90 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 34
• Rotatable Bonds: 90
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2479.05
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[[7-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-4,4-dimethyl-7-oxoheptanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid;4-[2-[2-[2-[[6-[3-[6-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-3,3-dimethyl-6-oxohexanoyl]-5-methylphenyl]-4,4-dimethyl-6-oxohexanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid?

The IUPAC name of 4-[2-[2-[2-[[7-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-4,4-dimethyl-7-oxoheptanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid;4-[2-[2-[2-[[6-[3-[6-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-3,3-dimethyl-6-oxohexanoyl]-5-methylphenyl]-4,4-dimethyl-6-oxohexanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid (CID 162197520) is 4-[2-[2-[2-[[7-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-4,4-dimethyl-7-oxoheptanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid;4-[2-[2-[2-[[6-[3-[6-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-3,3-dimethyl-6-oxohexanoyl]-5-methylphenyl]-4,4-dimethyl-6-oxohexanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid.

What is the SMILES notation for 4-[2-[2-[2-[[7-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-4,4-dimethyl-7-oxoheptanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid;4-[2-[2-[2-[[6-[3-[6-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-3,3-dimethyl-6-oxohexanoyl]-5-methylphenyl]-4,4-dimethyl-6-oxohexanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid?

The canonical SMILES for 4-[2-[2-[2-[[7-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-4,4-dimethyl-7-oxoheptanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid;4-[2-[2-[2-[[6-[3-[6-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-3,3-dimethyl-6-oxohexanoyl]-5-methylphenyl]-4,4-dimethyl-6-oxohexanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid is CC(C)(CCC(=O)NCCOCCOCCNC(=O)CC(NC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)O)CCC(=O)NCCOCCOCCNC(=O)CC(NC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)O.Cc1cc(C(=O)CC(C)(C)CCC(=O)NCCOCCOCCNC(=O)CC(NC(=O)CCCCC2SCC3NC(=O)NC32)C(=O)O)cc(C(=O)CC(C)(C)CCC(=O)NCCOCCOCCNC(=O)CC(NC(=O)CCCCC2SCC3NC(=O)NC32)C(=O)O)c1.

What is the InChIKey of 4-[2-[2-[2-[[7-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-4,4-dimethyl-7-oxoheptanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid;4-[2-[2-[2-[[6-[3-[6-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-3,3-dimethyl-6-oxohexanoyl]-5-methylphenyl]-4,4-dimethyl-6-oxohexanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid?

The InChIKey is ZRDLGBNIAXLSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H98N10O18S2.C49H82N10O16S2/c1-39-30-40(46(74)35-62(2,3)16-14-50(76)64-18-22-88-26-28-90-24-20-66-54(80)33-42(58(82)83)68-52(78)12-8-6-10-48-56-44(37-92-48)70-60(86)72-56)32-41(31-39)47(75)36-63(4,5)17-15-51(77)65-19-23-89-27-29-91-25-21-67-55(81)34-43(59(84)85)69-53(79)13-9-7-11-49-57-45(38-93-49)71-61(87)73-57;1-49(2,13-11-37(60)50-15-19-72-23-25-74-21-17-52-41(64)27-31(45(66)67)54-39(62)9-5-3-7-35-43-33(29-76-35)56-47(70)58-43)14-12-38(61)51-16-20-73-24-26-75-22-18-53-42(65)28-32(46(68)69)55-40(63)10-6-4-8-36-44-34(30-77-36)57-48(71)59-44/h30-32,42-45,48-49,56-57H,6-29,33-38H2,1-5H3,(H,64,76)(H,65,77)(H,66,80)(H,67,81)(H,68,78)(H,69,79)(H,82,83)(H,84,85)(H2,70,72,86)(H2,71,73,87);31-36,43-44H,3-30H2,1-2H3,(H,50,60)(H,51,61)(H,52,64)(H,53,65)(H,54,62)(H,55,63)(H,66,67)(H,68,69)(H2,56,58,70)(H2,57,59,71).

What are the key properties of 4-[2-[2-[2-[[7-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-4,4-dimethyl-7-oxoheptanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid;4-[2-[2-[2-[[6-[3-[6-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-3,3-dimethyl-6-oxohexanoyl]-5-methylphenyl]-4,4-dimethyl-6-oxohexanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid?

4-[2-[2-[2-[[7-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-4,4-dimethyl-7-oxoheptanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid;4-[2-[2-[2-[[6-[3-[6-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-3,3-dimethyl-6-oxohexanoyl]-5-methylphenyl]-4,4-dimethyl-6-oxohexanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid has a molecular weight of 2479.05 g/mol, XLogP of 2.13, 90 rotatable bonds, 24 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[[7-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-4,4-dimethyl-7-oxoheptanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid;4-[2-[2-[2-[[6-[3-[6-[2-[2-[2-[[3-carboxy-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-3,3-dimethyl-6-oxohexanoyl]-5-methylphenyl]-4,4-dimethyl-6-oxohexanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid is sourced from PubChem (CID 162197520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).